National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at BLYP/STO-3G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
HDO Water-d1 Cs C2v
SiH3 Silyl radical C3v Cs
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
NH3NH3 Ammonia Dimer Cs C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
PO2 Phosphorus dioxide C2v Cs
Li2S dilithium sulfide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
CH3NO2 Methane, nitro- Cs C1
HCONHCH3 N-methylformamide Cs C1
C2F2 difluoroacetylene D∞h C2h
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (E)- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
H2NCH2COOH Glycine Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
CH3COOCH3 methyl acetate Cs C1
C4H8O Cyclobutanol Cs C1
SF4 Sulfur tetrafluoride C2v C4v
ClFO3 Perchloryl fluoride C3v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 2-Hexyne Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H6O3 1,3,5-Trioxane C3v C3
C2H6O3S Sulfurous acid, dimethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C2F6 hexafluoroethane D3d D3h
CH3COC6H5 acetophenone C1 Cs